N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide

C18H20FN3O3 — CID 41453630

IUPACN-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O3/c1-12-10-14(6-9-16(12)22(24)25)18(23)20-11-17(21(2)3)13-4-7-15(19)8-5-13/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeyUOGOXJHMIZBSEA-QGZVFWFLSA-N
MW345.37 g/mol
LogP3.08
Rot. Bonds6

About N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide

N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 41453630) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID41453630
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC NameN-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20FN3O3/c1-12-10-14(6-9-16(12)22(24)25)18(23)20-11-17(21(2)3)13-4-7-15(19)8-5-13/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m1/s1
InChIKeyUOGOXJHMIZBSEA-QGZVFWFLSA-N
XLogP3.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 95233211
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 78778000
4-bromo-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]benzamide
CID 41453661
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-1-benzofuran-5-carboxamide
CID 51498217
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-4-nitrobenzamide
CID 7496286
N-[2-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768661
N-[2-[2,2-difluoroethyl(methyl)amino]-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 100683029
N-[2-(dimethylamino)-2-phenylethyl]-2,3,4-trifluoro-5-nitrobenzamide
CID 110312851

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide (CID 41453630) is N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is UOGOXJHMIZBSEA-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12-10-14(6-9-16(12)22(24)25)18(23)20-11-17(21(2)3)13-4-7-15(19)8-5-13/h4-10,17H,11H2,1-3H3,(H,20,23)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide?
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 345.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 41453630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).